(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)propanamide

C16H13FN6OS2 — CID 8539017

IUPAC(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)propanamide
SMILESC[C@@H](Sc1nnc(-c2ccccc2F)n1N)C(=O)Nc1sccc1C#N
InChIInChI=1S/C16H13FN6OS2/c1-9(14(24)20-15-10(8-18)6-7-25-15)26-16-22-21-13(23(16)19)11-4-2-3-5-12(11)17/h2-7,9H,19H2,1H3,(H,20,24)/t9-/m1/s1
InChIKeyBVOQOIFIHNPRJG-SECBINFHSA-N
MW388.45 g/mol
LogP2.85
Rot. Bonds5

About (2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)propanamide

(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)propanamide (PubChem CID 8539017) has the molecular formula C16H13FN6OS2 and a molecular weight of 388.45 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)propanamide
PubChem CID8539017
Molecular FormulaC16H13FN6OS2
Molecular Weight388.45 g/mol
Exact Mass388.06
IUPAC Name(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)propanamide
SMILESC[C@@H](Sc1nnc(-c2ccccc2F)n1N)C(=O)Nc1sccc1C#N
InChIInChI=1S/C16H13FN6OS2/c1-9(14(24)20-15-10(8-18)6-7-25-15)26-16-22-21-13(23(16)19)11-4-2-3-5-12(11)17/h2-7,9H,19H2,1H3,(H,20,24)/t9-/m1/s1
InChIKeyBVOQOIFIHNPRJG-SECBINFHSA-N
XLogP2.85
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7989719
N'-[(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide
CID 8950847
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 78589501
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8845218
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 7989773
(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 40622885
(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 41208515
(2S)-N-(3-cyanothiophen-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9306742
N-(3-cyanothiophen-2-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7636513
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 78703079
(2R)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7427114
(2S)-N-(1-adamantyl)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7989745

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)propanamide?
The IUPAC name of (2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)propanamide (CID 8539017) is (2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)propanamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)propanamide?
The canonical SMILES for (2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)propanamide is C[C@@H](Sc1nnc(-c2ccccc2F)n1N)C(=O)Nc1sccc1C#N.
What is the InChIKey of (2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)propanamide?
The InChIKey is BVOQOIFIHNPRJG-SECBINFHSA-N. The full InChI is InChI=1S/C16H13FN6OS2/c1-9(14(24)20-15-10(8-18)6-7-25-15)26-16-22-21-13(23(16)19)11-4-2-3-5-12(11)17/h2-7,9H,19H2,1H3,(H,20,24)/t9-/m1/s1.
What are the key properties of (2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)propanamide?
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)propanamide has a molecular weight of 388.45 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)propanamide is sourced from PubChem (CID 8539017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).